Molecule

ID:32720

General Information
Structure
MolImage
Molecular Formula
C₈H₉BBrFO₃
Molecular Mass
262.8686632
Exact Mass
261.98121477
Charge
0
InChI
InChI=1S/C8H9BBrFO3/c1-2-14-6-4-3-5(10)7(8(6)11)9(12)13/h3-4,12-13H,2H2,1H3
InChIKey
GCNQUSXPZGIAQM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1F)B(O)O)Br
Isomeric Smiles
c1(c(c(ccc1Br)OCC)F)B(O)O
Calculated Properties
JChem
Acid pKa
7.852756
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.658987
LogD (pH = 7.4)
2.5302303
Log P
2.6609
Molar Refractivity
49.6545
Polarizability
20.60233
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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